Learn how to interact with ALIGNN Pretrained Models API using the Ouro SDK or REST API.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment.
Get service metadata including name, visibility, description, and configuration. You can retrieve by service ID or identifier.
import os
from ouro import Ouro
# Set OURO_API_KEY in your environment or replace os.environ.get("OURO_API_KEY")
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
# Option 1: Retrieve by service ID
service_id = "00510b20-c720-46f7-8be3-a007d7d109b5"
service = ouro.services.retrieve(service_id)
# Option 2: Retrieve by service identifier (username/service-name)
service_identifier = "mmoderwell/alignn-pretrained-models-api"
service = ouro.services.retrieve(service_identifier)
print(service.name, service.visibility)
print(service.metadata)Retrieve the OpenAPI specification for this service to understand available endpoints and their parameters.
# Retrieve the service
service = ouro.services.retrieve("mmoderwell/alignn-pretrained-models-api")
# Read the OpenAPI spec
spec = ouro.services.read_spec(service.id)
print(spec.get("openapi"))
print(spec.get("info"))Get all routes for this service and use them programmatically.
# Retrieve the service
service = ouro.services.retrieve("mmoderwell/alignn-pretrained-models-api")
# Get all routes for this service
routes = ouro.services.read_routes(service.id)
for route in routes:
print(f"{route.route.method} {route.route.path}")
print(f" Summary: {route.route.summary}")Click on an endpoint to view its detailed documentation.
/alignn/dielectric-staticPredict static dielectric function (εx)
/alignn/dielectric-electronicPredict electronic dielectric function (ε∞x)
/alignn/max-dielectricPredict maximum dielectric constant from DFPT
/alignn/max-piezoelectricPredict maximum piezoelectric strain coefficient dij
/alignn/bulk-modulusPredict Voigt bulk modulus
/alignn/shear-modulusPredict Voigt shear modulus
/alignn/exfoliation-energyPredict exfoliation energy for layered materials
/alignn/seebeck-nPredict n-type Seebeck coefficient
/alignn/seebeck-pPredict p-type Seebeck coefficient
/alignn/power-factor-nPredict n-type thermoelectric power factor
/alignn/magnetic-momentPredict total magnetic moment per cell
/alignn/electric-field-gradientPredict maximum electric field gradient
/alignn/superconductor-tcPredict superconducting critical temperature
/alignn/superconductor-edosPredict electronic DOS at Fermi level
/alignn/superconductor-debyePredict Debye temperature for superconductor analysis
/alignn/eliashberg-functionPredict Eliashberg spectral function α²F(ω)
/alignn/phonon-dosPredict phonon density of states
/alignn/kpoint-lengthPredict optimal k-point length for DFT convergence
/alignn/adsorption-o-tinnetPredict oxygen adsorption energy (TinNet)
/alignn/adsorption-n-tinnetPredict nitrogen adsorption energy (TinNet)
/alignn/adsorption-oh-tinnetPredict OH adsorption energy (TinNet)
/alignn/adsorption-o-agraPredict oxygen adsorption energy (AGRA)
/alignn/adsorption-oh-agraPredict OH adsorption energy (AGRA)
/alignn/adsorption-cho-agraPredict CHO adsorption energy (AGRA)
/alignn/adsorption-co-agraPredict CO adsorption energy (AGRA)
/alignn/adsorption-cooh-agraPredict COOH adsorption energy (AGRA)
/alignn/ocp-adsorption-allPredict adsorption energy (OCP 2020 full)
/alignn/ocp-adsorption-100kPredict adsorption energy (OCP 2020, 100k subset)
/alignn/ocp-adsorption-10kPredict adsorption energy (OCP 2020, 10k subset)
/alignn/qm9-u0Predict internal energy at 0 K (molecules)
/alignn/qm9-uPredict internal energy at 298.15 K (molecules)
/alignn/qm9-polarizabilityPredict isotropic polarizability (molecules)
/alignn/qm9-gapPredict HOMO-LUMO gap (molecules)
/alignn/qm9-free-energyPredict free energy at 298.15 K (molecules)
/alignn/qm9-homoPredict HOMO orbital energy (molecules)
/alignn/qm9-lumoPredict LUMO orbital energy (molecules)
/alignn/qm9-zpvePredict zero-point vibrational energy (molecules)
/alignn/mof-co2-adsorptionPredict CO₂ adsorption at 5 pressures (MOFs)
/alignn/mof-max-co2Predict maximum CO₂ adsorption capacity (MOFs)
/alignn/mof-surface-area-gravimetricPredict gravimetric surface area (MOFs)
/alignn/mof-surface-area-volumetricPredict volumetric surface area (MOFs)
/alignn/mof-pore-diameterPredict pore limiting diameter (MOFs)
/alignn/mof-cavity-diameterPredict largest cavity diameter (MOFs)
/alignn/mof-void-fractionPredict void fraction (MOFs)
/alignn/modelsList all available ALIGNN pretrained models
/alignn/bandgap-mbjPredict band gap using the TBmBJ functional
/alignn/mp-bandgap-pbePredict PBE band gap (MP dataset)
/alignn/spillagePredict spin-orbit spillage (topological indicator)
/alignn/slmePredict spectroscopic limited maximum efficiency
/alignn/electron-massPredict average electron effective mass
/alignn/hole-massPredict average hole effective mass
/alignn/cbmPredict conduction band minimum
/alignn/vbmPredict valence band maximum
/alignn/work-functionPredict work function
/alignn/formation-energyPredict formation energy per atom (optB88vdW)
/alignn/total-energyPredict total energy per atom (optB88vdW)
/alignn/energy-above-hullPredict energy above the convex hull
/alignn/mp-formation-energyPredict formation energy per atom (MP dataset)
/alignn/bandgap-optb88vdwPredict band gap using the optB88vdW functional
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Access all ALIGNN pretrained models through individual endpoints. Each endpoint accepts a CIF file and returns a JSON prediction. Models span energetics, electronic structure, mechanical properties, thermoelectrics, superconductivity, magnetism, dielectrics, catalysis, MOFs, and molecular properties.
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